ChemSpider 2D Image | (4S)-5-[(1a'R,2R,3'S,3a'R,4'R,7a'S,10a'S)-4'-Acetoxy-1a',3a',7a',8',9',10a'-hexahydro-2'H,4'H-dispiro[oxirane-2,10'-oxireno[6,7]cyclonona[1,2-c]pyran-3',2''-oxiran]-7'-yl]-2-methyl-2-pentene-4,5-diyl diacetate | C26H34O10

(4S)-5-[(1a'R,2R,3'S,3a'R,4'R,7a'S,10a'S)-4'-Acetoxy-1a',3a',7a',8',9',10a'-hexahydro-2'H,4'H-dispiro[oxirane-2,10'-oxireno[6,7]cyclonona[1,2-c]pyran-3',2''-oxiran]-7'-yl]-2-methyl-2-pentene-4,5-diyl diacetate

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID160138

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S)-5-[(1a'R,2R,3'S,3a'R,4'R,7a'S,10a'S)-4'-Acetoxy-1a',3a',7a',8',9',10a'-hexahydro-2'H,4'H-dispiro[oxirane-2,10'-oxireno[6,7]cyclonona[1,2-c]pyran-3',2''-oxiran]-7'-yl]-2-methyl-2-pentene-4,5-diyl diacetate [ACD/IUPAC Name]
3-Pentene-1,2-diol, 1-[(1a'R,2R,3'S,3a'R,4'R,7a'S,10a'S)-4'-(acetyloxy)-1'a,3'a,7'a,8',9',10'a-hexahydrodispiro[oxirane-2,10'(4'H)-oxireno[6,7]cyclonona[1,2-c]pyran-3'(2'H),2''-oxiran]-7'-yl]-4-methyl -, diacetate, (2S)- [ACD/Index Name]
110201-59-7 [RN]
3-PENTENE-1,2-DIOL,1-[(1'AR,2S,2''R,3'AR,4'R,7'AS,10'AS)-4'-(ACETYLOXY)-1'A,3'A,7'A,8',9',10'A-HEXAHYDRODISPIRO[OXIRANE-2,3'(2'H)-OXIRENO[6,7]CYCLONONA[1,2-C]PYRAN-10'(4'H),2''-OXIRAN]-7'-YL]-4-METHYL-,1,2-DIACETATE, (1R,2S)-REL-(+)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 622.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 264.7±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.77
ACD/KOC (pH 5.5): 283.85
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 283.85
Polar Surface Area: 126 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 384.8±5.0 cm3

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